Gramatica, P.; Cassani, S.; Chirico, N. QSARINS-chem: Insubria datasets and new QSAR/QSPR models for environmental pollutants in QSARINS. J. Comput. Chem. 2014, 35, 1036–1044.
Compound
| ID: | 960 | |
|---|---|---|
| Name: | 1-{2-[(2R)-butan-2-yl]phenoxy}-N-methylmethanimidic acid | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: 2-(1-Methylpropyl)phenol. Methylcarbamate | |
| Labels: | ||
| CAS: | 3766-81-2 | |
| InChi Code: | InChI=1S/C12H17NO2/c1-4-9(2)10-7-5-6-8-11(10)15-12(14)13-3/h5-9H,4H2,1-3H3,(H,13,14)/t9-/m1/s1 |
Properties
M2.logKoc: Soil sorption coefficient as log(Koc) i
| Value | Source or prediction |
|---|---|
| 1.71 |
experimental value |
| 2.5402 |
Tab2.Model_2: logKoc (Training set) |
M5.logHLn: Biotransformation half-lives in fish
| Value | Source or prediction |
|---|---|
| -0.519174539 |
experimental value |
| -0.877 |
Tab2.Model_5: Metab. biotransf. fish (Training set) |